N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine

C13H15N3O3 — CID 65288433

IUPACN-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1coc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15N3O3/c1-9(2)14-7-10-8-19-13(15-10)11-5-3-4-6-12(11)16(17)18/h3-6,8-9,14H,7H2,1-2H3
InChIKeyQFCSSTIJQDCWJV-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.75
Rot. Bonds5

About N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine

N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine (PubChem CID 65288433) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
PubChem CID65288433
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1coc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15N3O3/c1-9(2)14-7-10-8-19-13(15-10)11-5-3-4-6-12(11)16(17)18/h3-6,8-9,14H,7H2,1-2H3
InChIKeyQFCSSTIJQDCWJV-UHFFFAOYSA-N
XLogP2.75
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65453927
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 65287934
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288571
N-[[2-(2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288045
N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109203
N-[[2-(5-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288582
N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-4-methylpentan-2-amine
CID 56665438
N-[[2-(4-bromo-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288428
N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylbutan-2-amine
CID 56662054
N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65287899
[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methanamine
CID 65461245
N-[[2-(2,5-dimethoxyphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288580

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine (CID 65288433) is N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine is CC(C)NCc1coc(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
The InChIKey is QFCSSTIJQDCWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(2)14-7-10-8-19-13(15-10)11-5-3-4-6-12(11)16(17)18/h3-6,8-9,14H,7H2,1-2H3.
What are the key properties of N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine?
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine has a molecular weight of 261.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 65288433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).